N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C30H25N7O4S3 — CID 4121962

About N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 4121962) has the molecular formula C30H25N7O4S3 and a molecular weight of 643.78 g/mol. Its IUPAC name is N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 4121962
• Molecular Formula: C30H25N7O4S3
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.11
• IUPAC Name: N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C30H25N7O4S3/c1-19-6-8-20(9-7-19)24-16-23(25-4-2-14-42-25)34-36(24)28(38)18-44-30-33-32-27(17-31-29(39)26-5-3-15-43-26)35(30)21-10-12-22(13-11-21)37(40)41/h2-15,24H,16-18H2,1H3,(H,31,39)
• InChIKey: GTRQBQOABOYGEK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 4121962) is N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The InChIKey is GTRQBQOABOYGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O4S3/c1-19-6-8-20(9-7-19)24-16-23(25-4-2-14-42-25)34-36(24)28(38)18-44-30-33-32-27(17-31-29(39)26-5-3-15-43-26)35(30)21-10-12-22(13-11-21)37(40)41/h2-15,24H,16-18H2,1H3,(H,31,39).

What are the key properties of N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 643.78 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 4121962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).